6M28

Sirohydrochlorin nickelochelatase CfbA in complex with Co2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.74074
Spacegroup name	P 41
Unit cell lengths	68.060, 68.060, 82.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.170 - 3.000
R-factor	0.1864
Rwork	0.184
R-free	0.23740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xws
RMSD bond length	0.006
RMSD bond angle	1.611
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.170	48.170	3.100
High resolution limit [Å]	3.000	10.000	3.000
Rmerge	0.072	0.033	0.930
Rmeas	0.073	0.033	0.951
Total number of observations	201439
Number of reflections	7545	216	671
<I/σ(I)>	34.5	88.13	3.82
Completeness [%]	99.7	98.6	97
Redundancy	26.698	24.829	22.854
CC(1/2)	1.000	1.000	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2M L-arginine, 0.1M MES, 8% (w/v) gamma-PGA